發(fā)布時間：2018-04-27 16:08

  本文選題：絕緣體表面 + 表面合成�。� 參考：《武漢大學(xué)》2017年碩士論文

【摘要】：結(jié)合密度泛函原理和高分辨原子力顯微鏡實驗,研究了有機物在絕緣表面上的反應(yīng)機理。這個研究主要是關(guān)于有機分子對碘苯甲酸(IBA)在絕緣的方解石表面(104)上的共價二聚化反應(yīng)。當系統(tǒng)退火溫度達到580K時,在表面上發(fā)現(xiàn)了由共價鍵形成的一維二聚體鏈。這些二聚體鏈在表面上有單一取向,是由一系列復(fù)雜的反應(yīng)過程得到的,包括非常難發(fā)生的雙脫鹵反應(yīng),以及隨后發(fā)生的二聚化反應(yīng)。首先,主要關(guān)注雙脫鹵反應(yīng)和二聚化過程,運用微調(diào)彈性帶方法(NEB),分析了一系列可能的反應(yīng)過程,這些過程包括一個分子和兩個分子在表面上的脫鹵反應(yīng)。隨后分別研究了這兩種情況下促使有機分子在方解石表面上發(fā)生反應(yīng)的關(guān)鍵條件。最后,通過分析兩個相關(guān)的反應(yīng)過程,確定了絕緣體表面確實對有機物的共價合成反應(yīng)起到了一個積極的催化作用:一種是單個有機分子在表面上獨自發(fā)生反應(yīng),彼此之間沒有影響,在脫鹵反應(yīng)發(fā)生的過程中,表面對分子發(fā)生了化學(xué)吸附作用;第二種是一個高度非平凡的放熱反應(yīng)過程,在這個反應(yīng)過程中兩個碘原子通過共同協(xié)作的方式降低了每個碘原子單獨從分子上脫離所需要的能量。與其他的反應(yīng)方式相比較,這兩個反應(yīng)過程都極大的降低了共價合成反應(yīng)所需要的能量。知道了絕緣表面上共價合成的反應(yīng)機理,表明在研究中可以利用共價結(jié)構(gòu)化學(xué)鍵的穩(wěn)定性,以及它們?nèi)菀自诮^緣體表面上電子解耦的特性,很好的實現(xiàn)對合成物的可控反應(yīng)。這個研究在納米和分子電子學(xué)中有非常重要的潛在應(yīng)用價值。
[Abstract]:Based on density functional principle and high resolution atomic force microscope (AFM), the reaction mechanism of organic compounds on insulating surface was studied. This study is mainly concerned with the covalent dimerization of organic molecule p-iobenzoate (IBA) on the surface of insulating calcite (104). When the annealing temperature reaches 580K, a one-dimensional dimer chain formed by covalent bonds is found on the surface. These dimer chains have a single orientation on the surface and are obtained from a series of complex reaction processes, including the dihalogenation reaction, which is very difficult to occur, and the subsequent dimerization reaction. Firstly, a series of possible reaction processes, including one molecule and two molecules on the surface, have been analyzed by using the elastic band method of fine tuning, focusing on the double dehalogenation reaction and dimerization process. The key conditions for the reaction of organic molecules on calcite surface were studied. Finally, through the analysis of two related reaction processes, it is determined that the insulator surface does play a positive catalytic role in the covalent synthesis of organic compounds: one is that a single organic molecule reacts on the surface alone. There is no influence on each other. In the process of dehalogenation, chemisorption occurs on the surface of the molecule; the second is a highly nontrivial exothermic process. In this process, two iodine atoms reduce the energy needed to separate each iodine atom from the molecule by working together. Compared with other reactions, these two reactions greatly reduced the energy required for covalent synthesis. The reaction mechanism of covalent synthesis on insulating surface is known. It shows that the stability of covalent structural chemical bonds and their characteristics of electronic decoupling on insulator surface can be used in the study. This study has important potential applications in nanoelectronics and molecular electronics.
【學(xué)位授予單位】：武漢大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2017
【分類號】：O485

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